5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide

C13H13BrClN3O3S — CID 142795857

IUPAC5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide
SMILESCC(C)c1cnc(-c2nc(Cl)c(Br)cc2S(N)(=O)=O)c(O)c1
InChIInChI=1S/C13H13BrClN3O3S/c1-6(2)7-3-9(19)11(17-5-7)12-10(22(16,20)21)4-8(14)13(15)18-12/h3-6,19H,1-2H3,(H2,16,20,21)
InChIKeyYEMFLDDABXDMSK-UHFFFAOYSA-N
MW406.69 g/mol
LogP3.04
Rot. Bonds3

About 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide

5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide (PubChem CID 142795857) has the molecular formula C13H13BrClN3O3S and a molecular weight of 406.69 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide
PubChem CID142795857
Molecular FormulaC13H13BrClN3O3S
Molecular Weight406.69 g/mol
Exact Mass404.95
IUPAC Name5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide
SMILESCC(C)c1cnc(-c2nc(Cl)c(Br)cc2S(N)(=O)=O)c(O)c1
InChIInChI=1S/C13H13BrClN3O3S/c1-6(2)7-3-9(19)11(17-5-7)12-10(22(16,20)21)4-8(14)13(15)18-12/h3-6,19H,1-2H3,(H2,16,20,21)
InChIKeyYEMFLDDABXDMSK-UHFFFAOYSA-N
XLogP3.04
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.69
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide (CID 142795857) is 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide is CC(C)c1cnc(-c2nc(Cl)c(Br)cc2S(N)(=O)=O)c(O)c1.
What is the InChIKey of 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide?
The InChIKey is YEMFLDDABXDMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O3S/c1-6(2)7-3-9(19)11(17-5-7)12-10(22(16,20)21)4-8(14)13(15)18-12/h3-6,19H,1-2H3,(H2,16,20,21).
What are the key properties of 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide?
5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide has a molecular weight of 406.69 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-(3-hydroxy-5-propan-2-yl-2-pyridinyl)pyridine-3-sulfonamide is sourced from PubChem (CID 142795857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).